1-methylsulfonylhex-4-yn-2-ol

C7H12O3S — CID 115601028

IUPAC1-methylsulfonylhex-4-yn-2-ol
SMILESCC#CCC(O)CS(C)(=O)=O
InChIInChI=1S/C7H12O3S/c1-3-4-5-7(8)6-11(2,9)10/h7-8H,5-6H2,1-2H3
InChIKeyQYESTRMPUDNZTK-UHFFFAOYSA-N
MW176.24 g/mol
LogP-0.19
Rot. Bonds3

About 1-methylsulfonylhex-4-yn-2-ol

1-methylsulfonylhex-4-yn-2-ol (PubChem CID 115601028) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 1-methylsulfonylhex-4-yn-2-ol.

Molecular Properties

Compound Name1-methylsulfonylhex-4-yn-2-ol
PubChem CID115601028
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name1-methylsulfonylhex-4-yn-2-ol
SMILESCC#CCC(O)CS(C)(=O)=O
InChIInChI=1S/C7H12O3S/c1-3-4-5-7(8)6-11(2,9)10/h7-8H,5-6H2,1-2H3
InChIKeyQYESTRMPUDNZTK-UHFFFAOYSA-N
XLogP-0.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine
CID 64629603
4-methyl-1-methylsulfonylhexan-2-ol
CID 115601617
(6R)-6-hydroxydeca-2,8-diyn-4-one
CID 131071219
2-methoxyhept-5-yn-3-ol
CID 79617738
hex-4-yne-2-sulfonic acid
CID 54044964
1,1,1-trifluorohept-5-yn-3-ol
CID 62311577
1-propan-2-ylsulfanylhex-4-yn-2-ol
CID 65134287
1-cyclopropyl-3-methylsulfonylpropan-2-ol
CID 112692656
1-amino-2-methylsulfonylethanol
CID 151548996
N,2-dimethyl-2-methylsulfonylhept-5-yn-3-amine
CID 115819643
1-(2-methylpropylamino)-3-methylsulfonylpropan-2-ol
CID 115476733
7,8,8-trimethylnon-2-yn-5-ol
CID 115780052

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylhex-4-yn-2-ol?
The IUPAC name of 1-methylsulfonylhex-4-yn-2-ol (CID 115601028) is 1-methylsulfonylhex-4-yn-2-ol.
What is the SMILES notation for 1-methylsulfonylhex-4-yn-2-ol?
The canonical SMILES for 1-methylsulfonylhex-4-yn-2-ol is CC#CCC(O)CS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylhex-4-yn-2-ol?
The InChIKey is QYESTRMPUDNZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-4-5-7(8)6-11(2,9)10/h7-8H,5-6H2,1-2H3.
What are the key properties of 1-methylsulfonylhex-4-yn-2-ol?
1-methylsulfonylhex-4-yn-2-ol has a molecular weight of 176.24 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylhex-4-yn-2-ol is sourced from PubChem (CID 115601028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).